N-(2,2-diphenylethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 402844
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N6O2/c29-22(17-28-21(24-25-26-28)16-27-11-13-30-14-12-27)23-15-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H,23,29)
• InChIKey: BJAJDCFAVTXUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diphenylethyl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2,2-diphenylethyl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(2,2-diphenylethyl)-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.183306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5404537
• LogD (pH = 7.4): 1.555211
• Log P: 1.5554024
• 摩尔折射率: 127.2165 cm^3
• 极化性: 43.85128 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8